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Dynamics of Organometallic Reaction Mechanisms

有机金属反应机理动力学

基本信息

批准号：
2244799
负责人：
Daniel Ess
金额：
$ 29.89万
依托单位：
Brigham Young University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2023
资助国家：
美国
起止时间：
2023-09-01 至 2026-08-31
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2244799&HistoricalAwards=false
关键词：
Dynamics Organometallic Reaction Mechanisms

项目摘要

With support of the Chemical Structure, Dynamics & Mechanisms B Program of the Chemistry Division, Professor Daniel Ess of the Department of Chemistry and Biochemistry at Brigham Young University is developing new foundational theories about how the motion of atoms within molecules determines the mechanisms and selectivity during complex organometallic reactions. The goal of this research is to combine quantum mechanical methods for energy and forces, classical mechanical equations of motion, and sophisticated treatment of solvent to discover new reaction pathways and mechanisms for organometallic reactions. This research could significantly alter the fundamental understanding, interpretation, and design of organometallic reactions, one of the most important classes of chemical reactions. This project combines computational chemistry, inorganic chemistry, organic chemistry, and computer science, and is a diverse training ground to prepare undergraduate and graduate students for the scientific workforce.This project uses quasiclassical direct density functional theory, molecular dynamics trajectories to discover new fundamental principles of mechanisms and selectivity for organometallic reactions, which are one of the most important reaction classes in chemistry. This work focuses on organometallic reactions with close electronic spin states and possible spin crossover during trajectories. Additionally, this work focuses on developing and applying sophisticated protocols for modeling explicit solvent during organometallic reaction trajectories. Organometallic reactions that are being examined include radical cyclization reactions, bond activation reactions, and metal oxo reactions.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在化学系化学结构、动力学机制B项目的支持下，杨百翰大学化学与生物化学系的丹尼尔·埃斯教授正在开发关于分子内原子运动如何决定复杂有机金属反应期间的机制和选择性的新基础理论。本研究的目标是结合联合收割机的能量和力的量子力学方法，经典的力学运动方程，和复杂的溶剂处理，发现新的反应途径和机制的有机金属反应。这项研究可能会大大改变对有机金属反应的基本理解、解释和设计，有机金属反应是最重要的化学反应之一。本项目结合了计算化学、无机化学、有机化学和计算机科学，是培养本科生和研究生科学人才的多样化训练基地。本项目利用准经典直接密度泛函理论、分子动力学轨迹，发现化学中最重要的反应类之一的有机金属反应的机理和选择性的新的基本原理。本工作的重点是密切的电子自旋状态和轨道过程中可能的自旋交叉的有机金属反应。此外，这项工作的重点是开发和应用复杂的协议建模明确的溶剂在有机金属反应轨迹。正在研究的有机化合物反应包括自由基环化反应、键活化反应和金属氧化反应。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。